An automated framework for exploring and learning potential-energy surfaces
- Yuanbin Liu
- Joe D. Morrow
- Christina Ertural
- Natascia L. Fragapane
- John L. A. Gardner
- Aakash A. Naik
- Yuxing Zhou
- Janine George
- Volker L. Deringer
2025-08-18
Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interatomic potentials requires high-quality training data, and the manual generation and curation of such data can be a major bottleneck. Here, we introduce an automated framework for the exploration and fitting of potential-energy surfaces, implemented in an openly available software package that we call (‘automatic potential-landscape explorer’). We discuss design choices, particularly the interoperability with existing software architectures, and the ability for the end user to easily use the computational workflows provided. We show wide-ranging capability demonstrations: for the titanium–oxygen system, SiO 2 , crystalline and liquid water, as well as phase-change memory materials. More generally, our study illustrates how automation can speed up atomistic machine learning in computational materials science.